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NCID-ZINC04352996

 MMsINC code: MMs02383460
Type: Neutral
Formula: C21H26ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCN(CC)CC)c2cc1
InChI:   InChI=1/C21H26ClN3O/c1-4-25(5-2)12-6-11-23-21-17-9-7-15(22)13-20(17)24-19-10-8-16(26-3)14-18(19)21/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.912 g/mol  logS: -5.15531  SlogP: 5.1938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637638  Sterimol/B1: 2.27095  Sterimol/B2: 5.09855  Sterimol/B3: 7.00832
  Sterimol/B4: 8.73924  Sterimol/L: 15.3738 
 
 Surface and Volume Properties
  Accessible surface: 669.113  Positive charged surface: 432.009  Negative charged surface: 228.156  Volume: 371.5
  Hydrophobic surface: 571.724  Hydrophilic surface: 97.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02383461
NCID-ZINC04352996